(3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one

C22H30O2 — CID 10064968

IUPAC(3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one
SMILESCCCCCCC/C=C/[C@@H]1O[C@H]2C(=O)C=C3C=CC[C@H]3[C@@H]2C=C1C
InChIInChI=1S/C22H30O2/c1-3-4-5-6-7-8-9-13-21-16(2)14-19-18-12-10-11-17(18)15-20(23)22(19)24-21/h9-11,13-15,18-19,21-22H,3-8,12H2,1-2H3/b13-9+/t18-,19+,21+,22-/m1/s1
InChIKeyHWLGMVWNJRZMKV-MHNZBMDGSA-N
MW326.48 g/mol
LogP5.32
Rot. Bonds7

About (3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one

(3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one (PubChem CID 10064968) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one.

Molecular Properties

Compound Name(3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one
PubChem CID10064968
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one
SMILESCCCCCCC/C=C/[C@@H]1O[C@H]2C(=O)C=C3C=CC[C@H]3[C@@H]2C=C1C
InChIInChI=1S/C22H30O2/c1-3-4-5-6-7-8-9-13-21-16(2)14-19-18-12-10-11-17(18)15-20(23)22(19)24-21/h9-11,13-15,18-19,21-22H,3-8,12H2,1-2H3/b13-9+/t18-,19+,21+,22-/m1/s1
InChIKeyHWLGMVWNJRZMKV-MHNZBMDGSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one?
The IUPAC name of (3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one (CID 10064968) is (3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one.
What is the SMILES notation for (3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one?
The canonical SMILES for (3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one is CCCCCCC/C=C/[C@@H]1O[C@H]2C(=O)C=C3C=CC[C@H]3[C@@H]2C=C1C.
What is the InChIKey of (3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one?
The InChIKey is HWLGMVWNJRZMKV-MHNZBMDGSA-N. The full InChI is InChI=1S/C22H30O2/c1-3-4-5-6-7-8-9-13-21-16(2)14-19-18-12-10-11-17(18)15-20(23)22(19)24-21/h9-11,13-15,18-19,21-22H,3-8,12H2,1-2H3/b13-9+/t18-,19+,21+,22-/m1/s1.
What are the key properties of (3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one?
(3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one has a molecular weight of 326.48 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-5-one is sourced from PubChem (CID 10064968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).